votca 2025.1-dev
Loading...
Searching...
No Matches
votca::csg::PotentialFunctionLJ126 Class Reference

#include <potentialfunctionlj126.h>

Inheritance diagram for votca::csg::PotentialFunctionLJ126:
Inheritance graph
[legend]
Collaboration diagram for votca::csg::PotentialFunctionLJ126:
Collaboration graph
[legend]

Public Member Functions

 PotentialFunctionLJ126 (const std::string &name, double min=0.0, double max=10.0)
 ~PotentialFunctionLJ126 () override=default
double CalculateF (double r) const override
double CalculateDF (Index i, double r) const override
double CalculateD2F (Index i, Index j, double r) const override
Public Member Functions inherited from votca::csg::PotentialFunction
virtual ~PotentialFunction ()=default
virtual void setParam (std::string filename)
virtual void SaveParam (const std::string &filename)
virtual void SavePotTab (const std::string &filename, double step)
virtual void SavePotTab (const std::string &filename, double step, double rmin, double rcut)
void setParam (const Eigen::VectorXd &param)
void setParam (Index i, double val)
virtual void setOptParam (Index i, double val)
void setMinDist (double min)
void setCutOffDist (double cutoff)
Eigen::VectorXd & Params ()
double getParam (Index i) const
virtual double getOptParam (Index i) const
Index getParamSize () const
virtual Index getOptParamSize () const
double getCutOff () const
double getMinDist () const

Additional Inherited Members

Protected Member Functions inherited from votca::csg::PotentialFunction
 PotentialFunction (const std::string &name, Index nlam, double min, double max)
Protected Attributes inherited from votca::csg::PotentialFunction
std::string name_
Eigen::VectorXd lam_
double cut_off_
double min_

Detailed Description

Definition at line 29 of file potentialfunctionlj126.h.

Constructor & Destructor Documentation

◆ PotentialFunctionLJ126()

votca::csg::PotentialFunctionLJ126::PotentialFunctionLJ126 ( const std::string & name,
double min = 0.0,
double max = 10.0 )

Definition at line 22 of file potentialfunctionlj126.cc.

◆ ~PotentialFunctionLJ126()

votca::csg::PotentialFunctionLJ126::~PotentialFunctionLJ126 ( )
overridedefault

Member Function Documentation

◆ CalculateD2F()

double votca::csg::PotentialFunctionLJ126::CalculateD2F ( Index i,
Index j,
double r ) const
overridevirtual

Implements votca::csg::PotentialFunction.

Definition at line 51 of file potentialfunctionlj126.cc.

◆ CalculateDF()

double votca::csg::PotentialFunctionLJ126::CalculateDF ( Index i,
double r ) const
overridevirtual

Implements votca::csg::PotentialFunction.

Definition at line 36 of file potentialfunctionlj126.cc.

◆ CalculateF()

double votca::csg::PotentialFunctionLJ126::CalculateF ( double r) const
overridevirtual

Implements votca::csg::PotentialFunction.

Definition at line 26 of file potentialfunctionlj126.cc.

The documentation for this class was generated from the following files: